3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C23H16N4O5 — CID 1287979

IUPAC3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H16N4O5/c28-22(24-17-6-4-5-16(13-17)23(29)30)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(31)32/h1-14H,(H,24,28)(H,29,30)
InChIKeyCDLVOEXVJYKSPY-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.40
Rot. Bonds6

About 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 1287979) has the molecular formula C23H16N4O5 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID1287979
Molecular FormulaC23H16N4O5
Molecular Weight428.40 g/mol
Exact Mass428.11
IUPAC Name3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C23H16N4O5/c28-22(24-17-6-4-5-16(13-17)23(29)30)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(31)32/h1-14H,(H,24,28)(H,29,30)
InChIKeyCDLVOEXVJYKSPY-UHFFFAOYSA-N
XLogP4.40
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 1287979) is 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is CDLVOEXVJYKSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O5/c28-22(24-17-6-4-5-16(13-17)23(29)30)20-14-26(18-7-2-1-3-8-18)25-21(20)15-9-11-19(12-10-15)27(31)32/h1-14H,(H,24,28)(H,29,30).
What are the key properties of 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 428.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1287979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).